3D Molecules Modification Could Help Develop New Medicine

A breakthrough reported in Science will make it easier to modify the 3D structure of molecules in developing new drugs.

The study described new statistical models that allow scientists to efficiently predict the outcomes of certain chemical reactions using Akira Suzuki’s cross-coupling method, which won the 2010 Nobel Prize in Chemistry. Researchers included Professor Mark R. Biscoe and Ph.D. student Shibin Zhao of The Graduate Center, CUNY, and The City College of New York, along with colleagues from the University of Utah.

Suzuki cross-coupling reactions use palladium catalysts to bond carbon atoms. The process is widely used in developing new drugs, but it’s mainly used with flat, or 2D, molecules. Until now, scientists have had problems using the process on 3D molecules because they could not control the resulting arrangement of the molecules. “Two molecules that have the same structure and composition but are mirror images of each other can produce very different biological responses,” Biscoe said in an interview.

Using the new process, researchers were able to reliably retain or invert the molecular structure, permitting the “selective formation of both mirror images.”

“This means we’re now able to control the final geometry of a molecule more efficiently,” said Zhao. The team anticipates using the breakthrough to begin compiling a robust database of new compounds that also allow them to manipulate each compound’s 3D architecture, all of which will yield new medicinal developments.  

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“Enantiodivergent Pd-catalyzed C–C bond formation enabled through ligand parameterization”

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Mark R. Biscoe (Associate Professor, Chemistry and Biochemistry) | Profile 1

Colleges and Schools
The City College of New York
The Graduate Center

Bonus Content
“Researchers Make Major Breakthrough in Controlling the 3D Structure of Molescules” (GC News)
“Simulations enable ‘choose-your-own-adventure’ stereochemistry” (EurekAlert)

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